3-[2-(4-methoxyphenoxy)ethyl]-1,2,3-benzotriazin-4-one

C16H15N3O3 — CID 2714405

IUPAC3-[2-(4-methoxyphenoxy)ethyl]-1,2,3-benzotriazin-4-one
SMILESCOc1ccc(OCCn2nnc3ccccc3c2=O)cc1
InChIInChI=1S/C16H15N3O3/c1-21-12-6-8-13(9-7-12)22-11-10-19-16(20)14-4-2-3-5-15(14)17-18-19/h2-9H,10-11H2,1H3
InChIKeyYXJFFXNLAXFMRH-UHFFFAOYSA-N
MW297.31 g/mol
LogP1.88
Rot. Bonds5

About 3-[2-(4-methoxyphenoxy)ethyl]-1,2,3-benzotriazin-4-one

3-[2-(4-methoxyphenoxy)ethyl]-1,2,3-benzotriazin-4-one (PubChem CID 2714405) has the molecular formula C16H15N3O3 and a molecular weight of 297.31 g/mol. Its IUPAC name is 3-[2-(4-methoxyphenoxy)ethyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[2-(4-methoxyphenoxy)ethyl]-1,2,3-benzotriazin-4-one
PubChem CID2714405
Molecular FormulaC16H15N3O3
Molecular Weight297.31 g/mol
Exact Mass297.11
IUPAC Name3-[2-(4-methoxyphenoxy)ethyl]-1,2,3-benzotriazin-4-one
SMILESCOc1ccc(OCCn2nnc3ccccc3c2=O)cc1
InChIInChI=1S/C16H15N3O3/c1-21-12-6-8-13(9-7-12)22-11-10-19-16(20)14-4-2-3-5-15(14)17-18-19/h2-9H,10-11H2,1H3
InChIKeyYXJFFXNLAXFMRH-UHFFFAOYSA-N
XLogP1.88
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methoxyphenoxy)ethyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[2-(4-methoxyphenoxy)ethyl]-1,2,3-benzotriazin-4-one (CID 2714405) is 3-[2-(4-methoxyphenoxy)ethyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[2-(4-methoxyphenoxy)ethyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[2-(4-methoxyphenoxy)ethyl]-1,2,3-benzotriazin-4-one is COc1ccc(OCCn2nnc3ccccc3c2=O)cc1.
What is the InChIKey of 3-[2-(4-methoxyphenoxy)ethyl]-1,2,3-benzotriazin-4-one?
The InChIKey is YXJFFXNLAXFMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3/c1-21-12-6-8-13(9-7-12)22-11-10-19-16(20)14-4-2-3-5-15(14)17-18-19/h2-9H,10-11H2,1H3.
What are the key properties of 3-[2-(4-methoxyphenoxy)ethyl]-1,2,3-benzotriazin-4-one?
3-[2-(4-methoxyphenoxy)ethyl]-1,2,3-benzotriazin-4-one has a molecular weight of 297.31 g/mol, XLogP of 1.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methoxyphenoxy)ethyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 2714405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).